CID 643163

3,4-dimethyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C6H8N2O2
SMILES
CC1=C(NN=C1C(=O)O)C
InChI
InChI=1S/C6H8N2O2/c1-3-4(2)7-8-5(3)6(9)10/h1-2H3,(H,7,8)(H,9,10)
InChIKey
URZZLPLGTZFNST-UHFFFAOYSA-N
Compound name
4,5-dimethyl-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1044
Patents

140.05858 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.06586 127.1
[M+Na]+ 163.04780 136.7
[M-H]- 139.05130 126.2
[M+NH4]+ 158.09240 146.9
[M+K]+ 179.02174 134.7
[M+H-H2O]+ 123.05584 121.3
[M+HCOO]- 185.05678 147.4
[M+CH3COO]- 199.07243 168.8
[M+Na-2H]- 161.03325 130.9
[M]+ 140.05803 126.2
[M]- 140.05913 126.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe